Molecular Docking Study of Antocyanidins to Epidermal Growth Factor Receptor as Anti Lung Cancer
Riska Prasetiawati, Rahmawati, Benny Permana, Shendi Suryana, Novriyanti Lubis
Universitas Garut
Abstract
Lung cancer is the leading cause of cancer deaths among another types. Epidermal Growth Factor Receptor (EGFR) is a potential target in cancer cells thats belong to Tyrosin Kinase receptors, which responsible for the growth of various parts of the cell. Anthocyanidin is an aglycone of anthocyanin which has antiproliferative activity based on its antioxidant properties. The aim of this study was to find natural metabolites compound from anthocyanidins as a candidate for anti lung cancer through interaction with EGFR and obtain predictive activity, absorption, distribution and toxicity of anthocyanidin compounds. All compounds were optimized with Autodock Tools then simulated in molecular docking and predicted its absorption, distribution and toxicity. Gefitinib, a well known of EGFR inhibitor was taken as the standard for comparative analysis. Malvidins physicochemical properties qualified on Lipinskis Rule of Five, and show its good bioavailability. Molecular docking simulation showed the lowest binding energy of Malvidin to the receptor. Prediction of absorption and distribution showed Malvidin had Caco-2, HIA and Protein Plasma Binding in sequence is 1.7590 nm.sec-1; 83.1034% and 94.9441%. It is also mutagenic but non carcinogenic. Based on these data, Malvidin has the potential to be an anti-lung cancer candidate through EGFR inhibition.
Keywords: molecular docking, malvidin, toxicity, ADME, lung cancer
Topic: Pharmacology